GENERAL INFO
| Title: | imibenconazole_cis_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208831 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.729782 |
| Cl2 | C21 | 1.733272 |
| Cl3 | C24 | 1.730115 |
| S4 | C10 | 1.817321 |
| S4 | C11 | 1.749411 |
| N5 | C9 | 1.436800 |
| N5 | C18 | 1.338137 |
| N5 | N7 | 1.335697 |
| N6 | C15 | 1.388278 |
| N6 | C11 | 1.260492 |
| N7 | C25 | 1.306751 |
| N8 | C25 | 1.349520 |
| N8 | C18 | 1.307895 |
| C9 | C11 | 1.514700 |
| C9 | H26 | 1.090620 |
| C9 | H27 | 1.089663 |
| C10 | C12 | 1.500122 |
| C10 | H29 | 1.091990 |
| C10 | H28 | 1.088972 |
| C12 | C14 | 1.391601 |
| C12 | C13 | 1.390108 |
| C13 | C16 | 1.386799 |
| C13 | H30 | 1.082116 |
| C14 | C17 | 1.385620 |
| C14 | H31 | 1.083329 |
| C15 | C19 | 1.394961 |
| C15 | C20 | 1.394316 |
| C16 | C21 | 1.384990 |
| C16 | H32 | 1.081657 |
| C17 | C21 | 1.386488 |
| C17 | H33 | 1.081633 |
| C18 | H34 | 1.079333 |
| C19 | C22 | 1.385436 |
| C20 | C23 | 1.382675 |
| C20 | H35 | 1.082246 |
| C22 | C24 | 1.384321 |
| C22 | H36 | 1.081272 |
| C23 | C24 | 1.386165 |
| C23 | H37 | 1.081219 |
| C25 | H38 | 1.078710 |
Solvation input
| CPCM Dielectric | -0.02578807Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.54258856 | Eh |
| Nuclear Repulsion | 2694.02781021 | Eh |
| Electronic Energy | -5347.57039877 | Eh |
| One Electron Energy | -9003.09941756 | Eh |
| Two Electron Energy | 3655.52901879 | Eh |
| Potential Energy | -5300.76568859 | Eh |
| Kinetic Energy | 2647.22310003 | Eh |
| Virial Ratio | 2.00238721 | |
| Dispersion correction | -0.022339059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.86206 | -5.73473 | 0.12733 |
| y | -15.58456 | 15.79376 | 0.20920 |
| z | 4.67018 | -5.23030 | -0.56012 |
| μ [Debye] | 1.55386 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54258856 | Eh |
| Final Single Point Energy | -2653.56492762 | |
| CPCM Dielectric | -0.02578807 | Eh |
| Nuclear Repulsion | 2694.02781021 | Eh |
| Dispersion correction | -0.022339059 | Eh |
Report data
This HTML file
